GENERAL INFO

Title: 000075176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1256.86897830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9710 -0.0193 0.0009 5.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4853 -132.5727 -103.4472 -0.3104 -0.0120 0.0165

JOB |

Energies

Energy Value Units
SCF Done: -1256.86897683 Eh
Zero-point correction 0.201003 Eh
Thermal correction to Energy 0.216114 Eh
Thermal correction to Enthalpy 0.217058 Eh
Thermal correction to Gibbs Free Energy 0.158303 Eh
Sum of electronic and zero-point Energies -1256.667974 Eh
Sum of electronic and thermal Energies -1256.652863 Eh
Sum of electronic and thermal Enthalpies -1256.651919 Eh
Sum of electronic and thermal Free Energies -1256.710673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9709 0.0486 0.0000 5.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8687 -132.5619 -103.4471 -0.6364 -0.0134 0.0048

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